2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide

C43H47F4N9O5S — CID 171564154

About 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide

2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide (PubChem CID 171564154) has the molecular formula C43H47F4N9O5S and a molecular weight of 877.97 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide
• PubChem CID: 171564154
• Molecular Formula: C43H47F4N9O5S
• Molecular Weight: 877.97 g/mol
• Exact Mass: 877.34
• IUPAC Name: 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide
• SMILES: CC(C)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1CC(C)N(CC(=O)Nc2cc(F)cc(NC3CCC(=O)NC3=O)c2)[C@H](C)C1
• InChI: InChI=1S/C43H47F4N9O5S/c1-24(2)32-17-30(56-41(62)55(40(60)42(56)10-5-11-42)31-18-33(43(45,46)47)35(19-48)49-20-31)6-8-36(32)61-13-12-53-21-25(3)54(26(4)22-53)23-38(58)51-29-15-27(44)14-28(16-29)50-34-7-9-37(57)52-39(34)59/h6,8,14-18,20,24-26,34,50H,5,7,9-13,21-23H2,1-4H3,(H,51,58)(H,52,57,59)/t25-,26?,34?/m1/s1
• InChIKey: HNIHIOKKHNFSEL-VGOMINEHSA-N
• XLogP: 5.92
• TPSA: 163.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide?

The IUPAC name of 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide (CID 171564154) is 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide.

What is the SMILES notation for 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide?

The canonical SMILES for 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide is CC(C)c1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)ccc1OCCN1CC(C)N(CC(=O)Nc2cc(F)cc(NC3CCC(=O)NC3=O)c2)[C@H](C)C1.

What is the InChIKey of 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide?

The InChIKey is HNIHIOKKHNFSEL-VGOMINEHSA-N. The full InChI is InChI=1S/C43H47F4N9O5S/c1-24(2)32-17-30(56-41(62)55(40(60)42(56)10-5-11-42)31-18-33(43(45,46)47)35(19-48)49-20-31)6-8-36(32)61-13-12-53-21-25(3)54(26(4)22-53)23-38(58)51-29-15-27(44)14-28(16-29)50-34-7-9-37(57)52-39(34)59/h6,8,14-18,20,24-26,34,50H,5,7,9-13,21-23H2,1-4H3,(H,51,58)(H,52,57,59)/t25-,26?,34?/m1/s1.

What are the key properties of 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide?

2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide has a molecular weight of 877.97 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[2-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]-5-fluorophenyl]acetamide is sourced from PubChem (CID 171564154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).